piperalin_CONF84_gas

Title:	piperalin_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435188
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF84_gas
Cl	4.676740	-2.898008	-0.541132
Cl	5.532958	0.005839	0.306871
O	-1.043776	-0.687784	0.784834
O	-0.559670	-2.740319	0.032130
N	-3.392408	1.624984	-0.373501
C	-4.839524	1.784232	-0.464045
C	-5.319983	2.651883	0.700430
C	-2.663498	2.876511	-0.400491
C	-4.596905	3.992579	0.746278
C	-3.090526	3.769526	0.755125
C	-2.842250	0.579896	-1.209147
C	-5.344771	2.318188	-1.810289
C	-3.047731	-0.810548	-0.613256
C	-2.450524	-0.960662	0.772478
C	-0.217361	-1.639335	0.371652
C	1.201322	-1.189896	0.379706
C	2.166978	-2.105153	-0.019475
C	1.584900	0.093581	0.755197
C	3.503037	-1.747821	-0.044820
C	2.919725	0.452241	0.729114
C	3.883721	-0.462470	0.330888
H	-5.279883	0.791274	-0.327042
H	-5.134032	2.113108	1.633994
H	-6.400641	2.797092	0.628619
H	-2.778253	3.424653	-1.351032
H	-1.598609	2.650834	-0.306977
H	-4.906174	4.558100	1.627852
H	-4.874609	4.603801	-0.117805
H	-2.555969	4.720713	0.700936
H	-2.799055	3.288975	1.693658
H	-3.240951	0.588553	-2.234163
H	-1.770372	0.758959	-1.317226
H	-6.435274	2.338797	-1.821269
H	-4.998946	3.330777	-2.018419
H	-5.028724	1.689413	-2.643083
H	-4.114544	-1.038885	-0.532230
H	-2.636345	-1.562012	-1.290197
H	-2.642619	-1.957119	1.173319
H	-2.878470	-0.219397	1.444816
H	1.872895	-3.103559	-0.312869
H	0.847900	0.818912	1.068115
H	3.223757	1.448458	1.018031

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.716635
Cl2	C21	1.714606
O3	C15	1.326322
O3	C14	1.433023
O4	C15	1.201922
N5	C8	1.448571
N5	C6	1.458665
N5	C11	1.446785
C6	C12	1.533870
C6	H22	1.094829
C6	C7	1.529595
C7	C9	1.523945
C7	H24	1.092732
C7	H23	1.093800
C8	H26	1.092549
C8	H25	1.103248
C8	C10	1.521603
C9	C10	1.522829
C9	H27	1.092078
C9	H28	1.094235
C10	H30	1.093951
C10	H29	1.092449
C11	H31	1.099861
C11	C13	1.526644
C11	H32	1.092093
C12	H34	1.090069
C12	H33	1.090753
C12	H35	1.090316
C13	H36	1.093980
C13	H37	1.091873
C13	C14	1.516393
C14	H38	1.091101
C14	H39	1.088416
C15	C16	1.488194
C16	C17	1.389076
C16	C18	1.391200
C17	C19	1.383251
C17	H40	1.081378
C18	C20	1.382416
C18	H41	1.080366
C19	C21	1.392194
C20	H42	1.080906
C20	C21	1.387288

Total SCF energy

	Value	Units
Total Energy	-1748.06892327	Eh
Nuclear Repulsion	1912.70252444	Eh
Electronic Energy	-3660.77144772	Eh
One Electron Energy	-6197.26383033	Eh
Two Electron Energy	2536.49238261	Eh
Potential Energy	-3491.12625683	Eh
Kinetic Energy	1743.05733356	Eh
Virial Ratio	2.00287517
Dispersion correction	-0.020401337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.60553	72.52870	-1.07683
y	33.22864	-32.06720	1.16144
z	-3.16797	3.28338	0.11541
μ [Debye]			4.03644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06892327	Eh
Final Single Point Energy	-1748.08932461
Nuclear Repulsion	1912.70252444	Eh
Dispersion correction	-0.020401337	Eh

Report data

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